MMsINC Database Search


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MMsINC code: MMs01725012

Type: Neutral
Formula: C₉H₇Cl₂N₅

SMILES:

Clc1c(cccc1Cl)-c1nnc(nc1N)N

InChI:

InChI=1/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7458 kcal/mol

Physical Properties
Molecular Weight: 256.096 g/mol	logS: -4.02652	SlogP: 2.0098	Reactive groups: 0

Topological Properties
Globularity: 0.0555223	Sterimol/B1: 2.10502	Sterimol/B2: 2.90466	Sterimol/B3: 3.64023
Sterimol/B4: 5.69927	Sterimol/L: 12.7914

Surface and Volume Properties
Accessible surface: 419.358	Positive charged surface: 196.772	Negative charged surface: 220.427	Volume: 202.5
Hydrophobic surface: 230.131	Hydrophilic surface: 189.227

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.